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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

3D micromechanical simulation of PBX composites

Previous research studied the constitutive response and interface strength of a bonded bicrystal system containing two HMX explosive grains bound with a HTPB polymer binder by performing FE simulations on real geometry imaged with micro Computed Tomography (µCT). The parameters generated from this past study were successfully applied to 2D mesoscale simulations of µCT imaged HMX-HTPB polycrystal samples. Presently, the mechanical response of PBXs containing a Nitro-Plasticized Estane (NPE) binder with similar microstructural geometry to the HMX-HTPB polycrystal samples were studied. Imaging of a HMX-NPE bicrystal sample allowed for simulation of the new material pairing. However, imaging using µCT techniques on the new polycrystal samples was difficult due to the decrease in contrast between the HMX grains and the NPE binder. Mesoscale polycrystal simulations utilizing a single µCT imaged microstructure were performed on a 3D representative volume element (RVE) comparing the delamination behavior and mechanical response of both HMX-HTPB and HMX-NPE PBXs. Furthermore, this technique shows the ability to virtually explore the mechanical response of a range of hypothetical materials that share common microstructural geometric characteristics in addition to studying numerically altered geometries.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Relativistic two-component projection-based quantum embedding for open-shell systems

In this work, we present a relativistic quantum embedding formalism capable of variationally treating relativistic effects, including scalar-relativity and spin–orbit coupling. We extend density functional theory (DFT)-in-DFT projection-based quantum embedding to a relativistic two-component formalism, where the full spin magnetization vector form is retained throughout the embedding treatment. To benchmark various relativistic embedding schemes, spin–orbit splitting of the nominally t 2g valence manifold of W(CO) 6 , exchange coupling of [(H 3 N) 4 Cr(OH) 2 Cr(NH 3 ) 4 ] 4+ , and the dissociation potential curve of WF 6 are investigated. The relativistic embedding formalism introduced in this work is well suited for efficient modeling of open-shell systems containing late transition metal, lanthanide, and actinide molecular complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

NaCl aggregation in water at elevated temperatures and pressures: Comparison of classical force fields

The properties of water vary dramatically with temperature and density. This can be exploited to control its effectiveness as a solvent. Thus, supercritical water is of keen interest as solvent in many extraction processes. The low solubility of salts in lower density supercritical water has even been suggested as a means of desalination. The high temperatures and pressures required to reach supercritical conditions can present experimental challenges during collection of required physical property and phase equilibria data, especially in salt-containing systems. Molecular simulations have the potential to be a valuable tool for examining the behavior of solvated ions at these high temperatures and pressures. However, the accuracy of classical force fields under these conditions is unclear. We have, therefore, undertaken a parametric study of NaCl in water, comparing several salt and water models at 200 bar–600 bar and 450 K–750 K for a range of salt concentrations. We report a comparison of structural properties including ion aggregation, hydrogen bonding, density, and static dielectric constants. All of the force fields qualitatively reproduce the trends in the liquid phase density. An increase in ion aggregation with decreasing density holds true for all of the force fields. The propensity to aggregate is primarily determined by the salt force field rather than the water force field. This coincides with a decrease in the water static dielectric constant and reduced charge screening. While a decrease in the static dielectric constant with increasing NaCl concentration is consistent across all model combinations, the salt force fields that exhibit more ionic aggregation yield a slightly smaller dielectric decrement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

An evaluation for geometries, formation enthalpies, and dissociation energies of diatomic and triatomic (C, H, N, O), NO 3 , and HNO 3 molecules from the PAW DFT method with PBE and optB88-vdW functionals

The structural geometries, formation enthalpies, and dissociation energies of all diatomic and triatomic molecules consisting of the four basic elements C, H, N, and/or O are calculated using the projector augmented wave density functional theory (DFT) method with the Perdew–Burke–Ernzerhof and optB88-vdW exchange-correlation functionals. The calculations are also extended to two larger molecules NO 3 and HNO 3 , which consist of four and five atoms, respectively. In total, 82 molecules or isomers are considered in the calculations. The geometric parameters including 42 bond lengths and 15 bond angles of these molecules calculated using the planewave DFT method are highly satisfactory, relative to the available experimental data. The error analysis is also performed for 49 formation enthalpies and 138 dissociation energies (including 51 atomization energies as well as the corresponding bond dissociation energies). The results are also compared with the previous data from various atomic-orbital-based methods for molecules and from similar or different planewave DFT methods for various solids and other molecules. This provides an informative and instructive evaluation especially for calculating the large-size material systems containing these small molecules as well as for developing the DFT methods further.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

A flexible and differentiable coil proxy for stellarator equilibrium optimization

Balancing plasma performance and coil cost is a significant challenge when designing a stellarator power plant. Most current stellarator designs are produced through two-stage optimization: stage-1 for the equilibrium and stage-2 for a coil design that reproduces its magnetic configuration. Because few proxies connect both stages, two-stage optimization can produce plasmas that have high-quality physical properties but overly complex coils. In recent years, single-stage optimization has increasingly been used to optimize the plasma and coils simultaneously in order to improve the plasma–coil balance. However, all existing single-stage tools are specialized for filament coils, cannot model coil systems containing permanent magnets or dipole arrays, and continue to be challenged by numerical problems. The quasi-single-stage optimization finds a middle ground by integrating a coil optimization subproblem into stage-1 optimization. We present a flexible, differentiable coil complexity proxy based on the newly developed QUADCOIL coil optimization code. QUADCOIL is fast and can target realistic coil metrics and constraints that are unavailable to codes with comparable speed. We demonstrate the effectiveness and flexibility of the QUADCOIL proxy by presenting two QSS optimization studies. The first study produces a permanent magnet solution for the MUSE stellarator with 34% fewer magnets than previous solutions. The second study produces a coil solution for the ARIES-CS stellarator with 30% reductions in both peak and root-mean-square force.

Fu, Lanke [Princeton Plasma Physics Laboratory (PP↗
DOE OSTI2020

Performance of an atomic mean-field spin–orbit approach within exact two-component theory for perturbative treatment of spin–orbit coupling

The paper reports development of an atomic mean-field (AMF) spin–orbit approach within the spin-free exact two-component theory in its one-electron variant (SFX2C-1e), a new relativistic quantum-chemical method for treating spin-orbit coupling in molecules. The effective one-electron spin–orbit integral matrix in the four-component representation is assembled as a direct sum of one-centre spin–orbit integral matrices with the mean-field two-electron contributions evaluated using atomic SFX2C-1e Hartree–Fock density matrices. It is then transformed into two-component representation using analytic SFX2C-1e energy derivative formulation. The resulting two-component spin–orbit integral matrix is by design suitable for use in perturbative calculations of spin–orbit coupling, treating SFX2C-1e wavefunctions as unperturbed states. The accuracy of the present AMF approach has been demonstrated using benchmark calculations of spin–orbit splittings for representative diatomic radicals at the equation-of-motion coupled-cluster singles and doubles level. In conclusion, to demonstrate the applicability and accuracy of the present perturbative spin–orbit scheme in calculations of challenging heavy-element containing systems, a thorough computational investigation of six low-lying electronic states of ThO+ is reported.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Expanded Intercomparison of Nuclear Data Libraries Using Jupiter and Jupiter High-240 Experiments

There is a limited availability of plutonium experiments with sensitivity to lead in the ICSBEP (International Handbook of Evaluated Criticality Safety Benchmark Experiments) Handbook. The Jupiter and Jupiter High-240 experiments were performed at the National Criticality Experiments Research Center as a collaborative effort between Los Alamos National Laboratory and the Japan Atomic Energy Agency to assess lead void coefficients in a plutonium-lead system containing weapons- and reactor-grade plutonium, respectively. Concurrent with benchmark development, an intercomparison of calculations using different nuclear data libraries has been performed to assess the usability of the experimental data for nuclear data adjustment in a “softer-that-fast” neutron energy spectrum. Eigenvalue calculations using MCNP with the ENDF/B-VIII.0 and TENDL-2021 nuclear data libraries calculate closest to the benchmark values for Jupiter. Calculations using JENDL-5 and ENDF/B-VIII.1 match best with the Jupiter High-240 values. Lead void worth calculations using the various nuclear data libraries are all within 3σ of their respective measured values. Perturbation studies between ENDF/B-VIII.0 and ENDF/B-VIII.1 demonstrate an approximate increase in calculated eigenvalues for the Jupiter series experiments by ~240 pcm for plutonium (mostly 239 Pu) and ~120 pcm for lead accompanied by a decrease contributed by ~113 pcm for copper and ~13 pcm for stainless steel. Nuclear data sensitivities and uncertainties investigated using Whisper show slightly lower sensitivity to scatter than a lead-reflected plutonium sphere but greater sensitivity to neutron capture. The sensitivities between Jupiter and Jupiter High-240 for lead are very similar for both ENDF/B-VIII.0 and ENDF/B-VIII.1 nuclear data. These benchmarks are more sensitive to neutron capture in lead than other plutonium benchmark experiments and would be useful for both lead and 240 Pu validation. In conclusion, with the high degree of compensating effects between copper, lead, and plutonium cross sections, additional isolated Pb-Pu and Cu-Pu benchmarks would be beneficial in improving these nuclear data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding or even out of reach if high quality basis sets are used. We present a highly optimized multiple graphics processing unit implementation of the exact exchange operator which allows one to perform fast hybrid functional density-functional theory (DFT) calculations with systematic basis sets without additional approximations for up to a thousand atoms. With this method hybrid DFT calculations of high quality become accessible on state-of-the-art supercomputers within a time-to-solution that is of the same order of magnitude as traditional semilocal-GGA functionals. The method is implemented in a portable open-source library.

density functional theory↗
DOE OSTI2017

Probing the cosmic distance duality relation using time delay lenses

The construction of the cosmic distance-duality relation (CDDR) has been widely studied. However, its consistency with various new observables remains a topic of interest. We present a new way to constrain the CDDR η( z ) using different dynamic and geometric properties of strong gravitational lenses (SGL) along with SNe Ia observations. We use a sample of 102 SGL with the measurement of corresponding velocity dispersion σ{sub 0} and Einstein radius θ {sub E} . In addition, we also use a dataset of 12 two image lensing systems containing the measure of time delay Δ t between source images. Jointly these two datasets give us the angular diameter distance D {sub A} {sub ol} of the lens. Further, for luminosity distance, we use the 740 observations from JLA compilation of SNe Ia. To study the combined behavior of these datasets we use a model independent method, Gaussian Process (GP). We also check the efficiency of GP by applying it on simulated datasets, which are generated in a phenomenological way by using realistic cosmological error bars. Finally, we conclude that the combined bounds from the SGL and SNe Ia observation do not favor any deviation of CDDR and are in concordance with the standard value (η=1) within 2σ confidence region, which further strengthens the theoretical acceptance of CDDR.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Multi-field effects in a simple extension of R {sup 2} inflation

We consider inflation in the system containing a Ricci scalar squared term and a canonical scalar field with quadratic mass term. In the Einstein frame this model takes the form of a two-field inflation model with a curved field space, and under the slow-roll approximation contains four free parameters corresponding to the masses of the two fields and their initial positions. We investigate how the inflationary dynamics and predictions for the primordial curvature perturbation depend on these four parameters. Our analysis is based on the δ N formalism, which allows us to determine predictions for the non-Gaussianity of the curvature perturbation as well as for quantities relating to its power spectrum. Depending on the choice of parameters, we find predictions that range from those of R {sup 2} inflation to those of quadratic chaotic inflation, with the non-Gaussianity of the curvature perturbation always remaining small. Using our results we are able to put constraints on the masses of the two fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Bound states of pseudo-Dirac dark matter

We study here the bound-state spectrum in a simple model of pseudo-Dirac dark matter, and examine how the rate of bound-state formation through radiative capture compares to Sommerfeld-enhanced annihilation. We use this model as an example to delineate the new features induced by the presence of a mass splitting between the dark matter and a nearly-degenerate partner, compared to the case where only a single dark-matter-like state is present. We provide a simple analytic prescription for estimating the spectrum of bound states in systems containing a mass splitting, which in turn allows characterization of the resonances due to near-zero-energy bound states, and validate this estimate both for pseudo-Dirac dark matter and for the more complex case of wino dark matter. Furthermore, we demonstrate that for pseudo-Dirac dark matter the capture rate into deeply bound states is, to a good approximation, simply related to the Sommerfeld enhancement factor.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Overview of the TJ-II stellarator research programme towards model validation in fusion plasmas

TJ-II stellarator results on modelling and validation of plasma flow asymmetries due to on-surface potential variations, plasma fuelling physics, Alfvén eigenmodes (AEs) control and stability, the interplay between turbulence and neoclassical (NC) mechanisms and liquid metals are reported. Regarding the validation of the neoclassically predicted potential asymmetries, its impact on the radial electric field along the flux surface has been successfully validated against Doppler reflectometry measurements. Research on the physics and modelling of plasma core fuelling with pellets and tracer encapsulated solid pellet injection has shown that, although post-injection particle radial redistributions can be understood qualitatively from NC mechanisms, turbulence and fluctuations are strongly affected during the ablation process. Advanced analysis tools based on transfer entropy have shown that radial electric fields do not only affect the radial turbulence correlation length but are also capable of reducing the propagation of turbulence from the edge into the scrape-off layer. Direct experimental observation of long range correlated structures show that zonal flow structures are ubiquitous in the whole plasma cross-section in the TJ-II stellarator. Alfvénic activity control strategies using ECRH and ECCD as well as the relation between zonal structures and AEs are reported. Finally, the behaviour of liquid metals exposed to hot and cold plasmas in a capillary porous system container was investigated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Background model for the Majorana Demonstrator

The Majorana Collaboration is constructing a system containing 44 kg of high-purity Ge (HPGe) detectors to demonstrate the feasibility and potential of a future tonne-scale experiment capable of probing the neutrino mass scale to ~15 meV. To realize this, a major goal of the Majorana Demonstrator is to demonstrate a path forward to achieving a background rate at or below 1 count/(ROI-t-y) in the 4 keV region of interest (ROI) around the Q-value at 2039 keV. This goal is pursued through a combination of a significant reduction of radioactive impurities in construction materials and analytical methods for background rejection, for example using powerful pulse shape analysis techniques profiting from the p-type point contact (PPC) HPGe detectors technology. The effectiveness of these methods is assessed using simulations of the different background components whose purity levels are constrained from radioassay measurements. Preliminary background results obtained during the engineering runs of the Demonstrator are presented.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Scheduling strategies for the ESPRESSO follow-up of TESS targets

ABSTRACT Radial-velocity follow-up of stars harbouring transiting planets detected by TESS is expected to require very large amounts of expensive telescope time in the next few years. Therefore, scheduling strategies should be implemented to maximize the amount of information gathered about the target planetary systems. We consider myopic and non-myopic versions of a novel uniform-in-phase scheduler, as well as a random scheduler, and compare these scheduling strategies with respect to the bias, accuracy and precision achieved in recovering the mass and orbital parameters of transiting and non-transiting planets. This comparison is carried out based on realistic simulations of radial-velocity follow-up with ESPRESSO of a sample of 50 TESS target stars, with simulated planetary systems containing at least one transiting planet with a radius below 4R⊕. Radial-velocity data sets were generated under reasonable assumptions about their noise component, including that resulting from stellar activity, and analysed using a fully Bayesian methodology. We find the random scheduler leads to a more biased, less accurate, and less precise, estimation of the mass of the transiting exoplanets. No significant differences are found between the results of the myopic and non-myopic implementations of the uniform-in-phase scheduler. With only about 22 radial velocity measurements per data set, our novel uniform-in-phase scheduler enables an unbiased (at the level of 1 per cent) measurement of the masses of the transiting planets, while keeping the average relative accuracy and precision around 16 per cent and 23 per cent, respectively. The number of non-transiting planets detected is similar for all the scheduling strategies considered, as well as the bias, accuracy and precision with which their masses and orbital parameters are recovered.

Cabona, L.↗
DOE OSTI2022

Deprojection of X-ray data in galaxy clusters: confronting simulations with observations

ABSTRACT Numerical simulations with varying realism indicate an emergent principle−multiphase condensation and large cavity power occur when the ratio of the cooling time to the free-fall time (tcool/tff) falls below a threshold value close to 10. Observations indeed show cool-core signatures when this ratio falls below 20–30, but the prevalence of cores with tcool/tff ratio below 10 is rare as compared to simulations. In X-ray observations, we obtain projected spectra from which we have to infer radial gas density and temperature profiles. Using idealized models of X-ray cavities and multiphase gas in the core and 3D hydro jet-ICM simulations, we quantify the biases introduced by deprojection based on the assumption of spherical symmetry in determining tcool/tff. We show that while the used methods are able to recover the tcool/tff ratio for relaxed clusters, they have an uncertainty of a factor of 2−3 in systems containing large cavities (≳ 20 kpc). We also show that the mass estimates from these methods, in the absence of X-ray spectra close to the virial radius, suffer from a degeneracy between the virial mass (M200) and the concentration parameter (c) in the form of M200c2 ≈ constant. Additionally, the lack of soft-X-ray (≲ 0.5 keV) coverage and poor spatial resolution makes us overestimate min(tcool/tff) by a factor of few in clusters with min(tcool/tff) ≲ 5. This bias can largely explain the lack of cool-core clusters with min(tcool/tff) ≲ 5.

Sarkar, Kartick C. (ORCID:0000000277678472)↗
DOE OSTI2022

Discovery of TOI-1260d and the characterization of the multiplanet system

ABSTRACT We report the discovery of a third planet transiting the star TOI-1260, previously known to host two transiting sub-Neptune planets with orbital periods of 3.127 and 7.493 d, respectively. The nature of the third transiting planet with a 16.6-d orbit is supported by ground-based follow-up observations, including time-series photometry, high-angular resolution images, spectroscopy, and archival imagery. Precise photometric monitoring with CHEOPS allows to improve the constraints on the parameters of the system, improving our knowledge on their composition. The improved radii of TOI-1260b and TOI-1260c are $2.36 \pm 0.06 \rm R_{\oplus }$, $2.82 \pm 0.08 \rm R_{\oplus }$, respectively while the newly discovered third planet has a radius of $3.09 \pm 0.09 \rm R_{\oplus }$. The radius uncertainties are in the range of 3 per cent, allowing a precise interpretation of the interior structure of the three planets. Our planet interior composition model suggests that all three planets in the TOI-1260 system contains some fraction of gas. The innermost planet TOI-1260b has most likely lost all of its primordial hydrogen-dominated envelope. Planets c and d were also likely to have experienced significant loss of atmospheric through escape, but to a lesser extent compared to planet b.

Lam, K. W. F. (ORCID:0000000299106088)↗
DOE OSTI2023

Crystal structures of ‘ALternative Isoinformational ENgineered’ DNA in B-form

The first structural model of duplex DNA reported in 1953 by Watson & Crick presented the double helix in B-form, the form that genomic DNA exists in much of the time. Thus, artificial DNA seeking to mimic the properties of natural DNA should also be able to adopt B-form. Using a host–guest system in which Moloney murine leukemia virus reverse transcriptase serves as the host and DNA as the guests, we determined high-resolution crystal structures of three complexes including 5'-CTTBPPBBSSZZSAAG, 5'-CTTSSPBZPSZBBAAG and 5'-CTTZZPBSBSZPPAAG with 10 consecutive unnatural nucleobase pairs in B-form within self-complementary 16 bp duplex oligonucleotides. We refer to this ALternative Isoinformational ENgineered (ALIEN) genetic system containing two nucleobase pairs (P:Z, pairing 2-amino-imidazo-[1,2-a]-1,3,5-triazin-(8H)-4-one with 6-amino-5-nitro-(1H)-pyridin-2-one, and B:S, 6-amino-4-hydroxy-5-(1H)-purin-2-one with 3-methyl-6-amino-pyrimidin-2-one) as ALIEN DNA. We characterized both position- and sequence-specific helical, nucleobase pair and dinucleotide step parameters of P:Z and B:S pairs in the context of B-form DNA. We conclude that ALIEN DNA exhibits structural features that vary with sequence. Further, Z can participate in alternative stacking modes within a similar sequence context as captured in two different structures. This finding suggests that ALIEN DNA may have a larger repertoire of B-form structures than natural DNA.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Spin-lattice entanglement in CoPS 3

Complex chalcogenides in the 𝑀⁢PS 3 family of materials (𝑀 =Mn, Fe, Co, and Ni) display remarkably different phase progressions depending upon the metal center orbital filling, character of the P–P linkage, and size of the van der Waals gap. There is also a stacking pattern and spin-state difference between the “lighter” and “heavier” transition-metal-containing systems that places CoPS 3 at the nexus of these activities. Despite these unique properties, this compound is underexplored. Here, we bring together Raman scattering spectroscopy and infrared absorption spectroscopy with x-ray techniques to identify a structural component to the 119 K magnetic ordering transition. With temperature-dependent Raman scattering, we discover a set of magnon-phonon pairs that engages in avoided crossings below 𝑇 Néel . Lastly, these findings point to strong spin-phonon entanglement as well as opportunities to control these effects under external stimuli.

Magnetism↗